Synthesis, X-ray Diffraction, Thermogravimetric and DFT Analyses of Pyrimidine Derivatives

Molecules

Assem Barakat¹  Hany J. Al-Najjar¹  Abdullah M. Al-Majid¹  Syed F. Adil¹  Mohamed Ali⁴  Vijay H. Masand³  Hazem A Ghabbour²  Hoong-Kun Fun² 

[1] Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia;Department of Chemistry, Vidya Bharati College, Amravati, Maharashtra 444602, India;Petrochemical Research Chair, Department of Chemistry, College of Science, King Saud University, B.O. 2455, Riaydh 11451, Saudi Arabia

关键词: pyrimidine;    X-ray;    DFT;    TGA;    FT-IR;   

DOI  :  10.3390/molecules191117187

来源: mdpi

【 摘 要 】

An eco-benign synthesis of pyrimidine derivatives 2a,b containing different functional groups with different electronic character starting from nitroalkenes 1a and 2b has been described. The structures for 1a and 2a,b have been characterized by single crystal X-ray diffraction analysis. The thermal data of the molecules pointed towards important structural aspects of their stability. The mechanism of their thermal decomposition is discussed. The thermodynamic parameters of the dissociation steps were evaluated and discussed. DFT calculations reveal that the compound 1a possesses a high calculated dipole moment value (8.28 D) which indicates its high reactivity towards its surrounding molecules.

【 授权许可】

CC BY   
© 2014 by the authors; licensee MDPI, Basel, Switzerland.